1-[2-(quinolin-2-yl)phenyl]ethan-1-one

• ChemBase ID: 643860
• Molecular Formular: C17H13NO
• Molecular Mass: 247.29122
• Monoisotopic Mass: 247.09971404
• SMILES: n1c(c2c(C(=O)C)cccc2)ccc2c1cccc2
• Canonical SMILES: CC(=O)c1ccccc1c1ccc2c(n1)cccc2
• InChI: InChI=1S/C17H13NO/c1-12(19)14-7-3-4-8-15(14)17-11-10-13-6-2-5-9-16(13)18-17/h2-11H,1H3
• InChIKey: KLONHHNVJKKZGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(quinolin-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(quinolin-2-yl)phenyl]ethanone
• Synonyms: 1-(2-quinolin-2-ylphenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.736283
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7197306
• LogD (pH = 7.4): 3.7215998
• Log P: 3.7216237
• Molar Refractivity: 75.1463 cm^3
• Polarizability: 31.833405 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.65
• LOG S: -4.12
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2